 
data_1 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum             'C30 H44 N2 Pt S2 Si2' 
_chemical_formula_weight          748.06 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Si'  'Si'   0.0817   0.0704 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'S'  'S'   0.1246   0.1234 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Pt'  'Pt'  -1.7033   8.3905 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'Monoclinic' 
_symmetry_space_group_name_H-M    'P2(1)/c' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
 
_cell_length_a                    15.2157(4) 
_cell_length_b                    11.1370(4) 
_cell_length_c                    19.9789(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  106.995(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      3237.72(17) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        'transparent parallelepiped' 
_exptl_crystal_colour             'orange' 
_exptl_crystal_size_max           0.26 
_exptl_crystal_size_mid           0.16 
_exptl_crystal_size_min           0.04 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.535 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1504 
_exptl_absorpt_coefficient_mu     4.558 
_exptl_absorpt_correction_type    'Gaussian' 
_exptl_absorpt_correction_T_min   0.4792 
_exptl_absorpt_correction_T_max   0.8381 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'rotating anode, 50 kV, 80 mA' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Nonius Kappa-CCD' 
_diffrn_measurement_method
'858 images at 1.0 deg. stepwise rotation in omega and phi, 50 sec./frame'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             87925 
_diffrn_reflns_av_R_equivalents   0.0567 
_diffrn_reflns_av_sigmaI/netI     0.0299 
_diffrn_reflns_limit_h_min        -24 
_diffrn_reflns_limit_h_max        24 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -32 
_diffrn_reflns_limit_l_max        32 
_diffrn_reflns_theta_min          3.25 
_diffrn_reflns_theta_max          35.00 
_reflns_number_total              14241 
_reflns_number_gt                 12619 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Nonius Collect Software' 
_computing_cell_refinement        'Nonius Collect Software' 
_computing_data_reduction         'Nonius Collect Software' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0137P)²+3.8524P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          14241 
_refine_ls_number_parameters      346 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0347 
_refine_ls_R_factor_gt            0.0275 
_refine_ls_wR_factor_ref          0.0549 
_refine_ls_wR_factor_gt           0.0527 
_refine_ls_goodness_of_fit_ref    1.105 
_refine_ls_restrained_S_all       1.105 
_refine_ls_shift/su_max           0.002 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Pt1 Pt 0.101973(4) 0.416456(6) 0.146104(3) 0.01225(2) Uani 1 1 d . . . 
S1 S 0.24067(3) 0.33056(5) 0.16510(3) 0.01821(9) Uani 1 1 d . . . 
S2 S 0.15540(3) 0.50782(4) 0.25017(3) 0.01692(8) Uani 1 1 d . . . 
C1 C 0.30752(12) 0.37644(16) 0.24883(10) 0.0136(3) Uani 1 1 d . . . 
C2 C 0.27020(12) 0.45984(16) 0.28623(10) 0.0140(3) Uani 1 1 d . . . 
C3 C 0.32266(12) 0.50511(16) 0.35190(10) 0.0142(3) Uani 1 1 d . . . 
C4 C 0.41231(13) 0.46167(17) 0.37849(10) 0.0160(3) Uani 1 1 d . . . 
H4 H 0.4499 0.4915 0.4220 0.019 Uiso 1 1 calc R . . 
C5 C 0.44807(12) 0.37569(17) 0.34289(10) 0.0161(3) Uani 1 1 d . . . 
H5 H 0.5087 0.3469 0.3636 0.019 Uiso 1 1 calc R . . 
C6 C 0.39756(12) 0.33035(17) 0.27762(10) 0.0147(3) Uani 1 1 d . . . 
Si7 Si 0.45404(4) 0.21171(5) 0.23601(3) 0.01627(10) Uani 1 1 d . . . 
C8 C 0.37789(15) 0.0788(2) 0.20449(14) 0.0266(4) Uani 1 1 d . . . 
H8A H 0.3295 0.1004 0.1618 0.040 Uiso 1 1 calc R . . 
H8B H 0.3499 0.0541 0.2407 0.040 Uiso 1 1 calc R . . 
H8C H 0.4144 0.0124 0.1945 0.040 Uiso 1 1 calc R . . 
C9 C 0.55995(15) 0.1563(2) 0.30296(13) 0.0259(4) Uani 1 1 d . . . 
H9A H 0.5895 0.0945 0.2821 0.039 Uiso 1 1 calc R . . 
H9B H 0.5432 0.1222 0.3427 0.039 Uiso 1 1 calc R . . 
H9C H 0.6026 0.2234 0.3191 0.039 Uiso 1 1 calc R . . 
C10 C 0.48893(18) 0.2785(2) 0.16217(14) 0.0315(5) Uani 1 1 d . . . 
H10A H 0.5218 0.2182 0.1429 0.047 Uiso 1 1 calc R . . 
H10B H 0.5292 0.3475 0.1791 0.047 Uiso 1 1 calc R . . 
H10C H 0.4341 0.3048 0.1256 0.047 Uiso 1 1 calc R . . 
Si11 Si 0.27986(4) 0.62016(5) 0.40419(3) 0.01514(9) Uani 1 1 d . . . 
C12 C 0.25326(16) 0.76445(19) 0.35523(12) 0.0234(4) Uani 1 1 d . . . 
H12A H 0.2073 0.7504 0.3100 0.035 Uiso 1 1 calc R . . 
H12B H 0.3094 0.7967 0.3475 0.035 Uiso 1 1 calc R . . 
H12C H 0.2291 0.8221 0.3825 0.035 Uiso 1 1 calc R . . 
C13 C 0.17690(16) 0.5649(2) 0.42808(13) 0.0271(5) Uani 1 1 d . . . 
H13A H 0.1526 0.6296 0.4508 0.041 Uiso 1 1 calc R . . 
H13B H 0.1945 0.4968 0.4603 0.041 Uiso 1 1 calc R . . 
H13C H 0.1296 0.5393 0.3857 0.041 Uiso 1 1 calc R . . 
C14 C 0.37079(16) 0.6486(2) 0.48884(12) 0.0263(4) Uani 1 1 d . . . 
H14A H 0.4269 0.6769 0.4792 0.039 Uiso 1 1 calc R . . 
H14B H 0.3839 0.5740 0.5160 0.039 Uiso 1 1 calc R . . 
H14C H 0.3492 0.7097 0.5156 0.039 Uiso 1 1 calc R . . 
N21 N 0.04286(10) 0.33545(14) 0.05140(8) 0.0131(3) Uani 1 1 d . . . 
C22 C 0.08386(12) 0.25506(18) 0.01999(10) 0.0163(3) Uani 1 1 d . . . 
H22 H 0.1473 0.2385 0.0403 0.020 Uiso 1 1 calc R . . 
C23 C 0.03729(13) 0.19598(17) -0.04046(10) 0.0165(3) Uani 1 1 d . . . 
H23 H 0.0691 0.1400 -0.0608 0.020 Uiso 1 1 calc R . . 
C24 C -0.05638(12) 0.21724(16) -0.07239(10) 0.0141(3) Uani 1 1 d . . . 
C25 C -0.09670(12) 0.30529(16) -0.04141(10) 0.0137(3) Uani 1 1 d . . . 
H25 H -0.1591 0.3267 -0.0624 0.016 Uiso 1 1 calc R . . 
C26 C -0.04674(12) 0.36211(16) 0.01980(9) 0.0127(3) Uani 1 1 d . . . 
C27 C -0.08651(12) 0.45012(16) 0.05805(9) 0.0129(3) Uani 1 1 d . . . 
C28 C -0.17685(12) 0.49055(16) 0.03379(10) 0.0144(3) Uani 1 1 d . . . 
H28 H -0.2145 0.4652 -0.0108 0.017 Uiso 1 1 calc R . . 
C29 C -0.21262(12) 0.56770(16) 0.07402(10) 0.0149(3) Uani 1 1 d . . . 
C30 C -0.15208(13) 0.60485(17) 0.13799(11) 0.0167(3) Uani 1 1 d . . . 
H30 H -0.1726 0.6591 0.1670 0.020 Uiso 1 1 calc R . . 
C31 C -0.06241(13) 0.56272(16) 0.15919(10) 0.0160(3) Uani 1 1 d . . . 
H31 H -0.0228 0.5891 0.2028 0.019 Uiso 1 1 calc R . . 
N32 N -0.02913(10) 0.48605(14) 0.12050(8) 0.0131(3) Uani 1 1 d . . . 
C33 C -0.10924(13) 0.14179(17) -0.13484(10) 0.0156(3) Uani 1 1 d . . . 
C34 C -0.20986(13) 0.18125(19) -0.16225(11) 0.0193(3) Uani 1 1 d . . . 
H34A H -0.2394 0.1729 -0.1250 0.029 Uiso 1 1 calc R . . 
H34B H -0.2419 0.1308 -0.2021 0.029 Uiso 1 1 calc R . . 
H34C H -0.2127 0.2653 -0.1772 0.029 Uiso 1 1 calc R . . 
C35 C -0.10604(15) 0.00988(18) -0.11051(12) 0.0222(4) Uani 1 1 d . . . 
H35A H -0.0420 -0.0171 -0.0942 0.033 Uiso 1 1 calc R . . 
H35B H -0.1402 -0.0405 -0.1497 0.033 Uiso 1 1 calc R . . 
H35C H -0.1339 0.0036 -0.0722 0.033 Uiso 1 1 calc R . . 
C36 C -0.06423(14) 0.15156(19) -0.19437(11) 0.0201(4) Uani 1 1 d . . . 
H36A H -0.0669 0.2350 -0.2104 0.030 Uiso 1 1 calc R . . 
H36B H -0.0972 0.1000 -0.2334 0.030 Uiso 1 1 calc R . . 
H36C H 0.0001 0.1259 -0.1772 0.030 Uiso 1 1 calc R . . 
C37 C -0.31229(13) 0.61004(17) 0.05013(11) 0.0172(3) Uani 1 1 d . . . 
C38 C -0.37025(14) 0.5338(2) -0.01034(13) 0.0236(4) Uani 1 1 d . . . 
H38A H -0.3465 0.5419 -0.0507 0.035 Uiso 1 1 calc R . . 
H38B H -0.4342 0.5612 -0.0232 0.035 Uiso 1 1 calc R . . 
H38C H -0.3672 0.4495 0.0041 0.035 Uiso 1 1 calc R . . 
C39 C -0.31405(15) 0.74248(19) 0.02733(14) 0.0263(4) Uani 1 1 d . . . 
H39A H -0.2788 0.7912 0.0669 0.039 Uiso 1 1 calc R . . 
H39B H -0.3777 0.7710 0.0118 0.039 Uiso 1 1 calc R . . 
H39C H -0.2867 0.7494 -0.0113 0.039 Uiso 1 1 calc R . . 
C40 C -0.35433(16) 0.6006(2) 0.11127(13) 0.0265(4) Uani 1 1 d . . . 
H40A H -0.3499 0.5175 0.1281 0.040 Uiso 1 1 calc R . . 
H40B H -0.4190 0.6249 0.0953 0.040 Uiso 1 1 calc R . . 
H40C H -0.3208 0.6535 0.1494 0.040 Uiso 1 1 calc R . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Pt1 N21 2.0513(16) . ? 
Pt1 N32 2.0605(15) . ? 
Pt1 S2 2.2430(5) . ? 
Pt1 S1 2.2461(5) . ? 
S1 C1 1.7604(19) . ? 
S2 C2 1.7664(18) . ? 
C1 C2 1.411(3) . ? 
C1 C6 1.418(3) . ? 
C2 C3 1.414(3) . ? 
C3 C4 1.398(3) . ? 
C3 Si11 1.8855(19) . ? 
C4 C5 1.395(3) . ? 
C5 C6 1.400(3) . ? 
C6 Si7 1.8954(19) . ? 
Si7 C10 1.863(2) . ? 
Si7 C8 1.872(2) . ? 
Si7 C9 1.872(2) . ? 
Si11 C12 1.863(2) . ? 
Si11 C13 1.870(2) . ? 
Si11 C14 1.873(2) . ? 
N21 C22 1.347(2) . ? 
N21 C26 1.357(2) . ? 
C22 C23 1.376(3) . ? 
C23 C24 1.401(3) . ? 
C24 C25 1.394(2) . ? 
C24 C33 1.524(3) . ? 
C25 C26 1.389(3) . ? 
C26 C27 1.477(2) . ? 
C27 N32 1.357(2) . ? 
C27 C28 1.392(2) . ? 
C28 C29 1.392(3) . ? 
C29 C30 1.402(3) . ? 
C29 C37 1.525(3) . ? 
C30 C31 1.387(3) . ? 
C31 N32 1.346(2) . ? 
C33 C34 1.532(3) . ? 
C33 C36 1.540(3) . ? 
C33 C35 1.544(3) . ? 
C37 C38 1.528(3) . ? 
C37 C40 1.539(3) . ? 
C37 C39 1.542(3) . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
N21 Pt1 N32 78.74(6) . . ? 
N21 Pt1 S2 175.49(4) . . ? 
N32 Pt1 S2 96.99(4) . . ? 
N21 Pt1 S1 96.06(4) . . ? 
N32 Pt1 S1 174.80(5) . . ? 
S2 Pt1 S1 88.192(17) . . ? 
C1 S1 Pt1 106.88(6) . . ? 
C2 S2 Pt1 106.75(6) . . ? 
C2 C1 C6 120.93(17) . . ? 
C2 C1 S1 118.95(13) . . ? 
C6 C1 S1 120.12(14) . . ? 
C1 C2 C3 121.36(16) . . ? 
C1 C2 S2 119.09(14) . . ? 
C3 C2 S2 119.55(14) . . ? 
C4 C3 C2 116.92(17) . . ? 
C4 C3 Si11 118.77(14) . . ? 
C2 C3 Si11 124.30(14) . . ? 
C5 C4 C3 121.78(17) . . ? 
C4 C5 C6 122.20(17) . . ? 
C5 C6 C1 116.71(17) . . ? 
C5 C6 Si7 117.65(14) . . ? 
C1 C6 Si7 125.63(14) . . ? 
C10 Si7 C8 109.93(12) . . ? 
C10 Si7 C9 108.20(12) . . ? 
C8 Si7 C9 107.38(11) . . ? 
C10 Si7 C6 109.86(10) . . ? 
C8 Si7 C6 112.54(9) . . ? 
C9 Si7 C6 108.80(10) . . ? 
C12 Si11 C13 110.38(11) . . ? 
C12 Si11 C14 108.55(11) . . ? 
C13 Si11 C14 106.14(11) . . ? 
C12 Si11 C3 110.63(9) . . ? 
C13 Si11 C3 111.62(9) . . ? 
C14 Si11 C3 109.37(9) . . ? 
C22 N21 C26 117.90(16) . . ? 
C22 N21 Pt1 125.75(12) . . ? 
C26 N21 Pt1 116.28(12) . . ? 
N21 C22 C23 122.48(17) . . ? 
C22 C23 C24 120.88(17) . . ? 
C25 C24 C23 115.97(17) . . ? 
C25 C24 C33 123.78(16) . . ? 
C23 C24 C33 120.18(16) . . ? 
C26 C25 C24 120.84(16) . . ? 
N21 C26 C25 121.77(16) . . ? 
N21 C26 C27 114.35(16) . . ? 
C25 C26 C27 123.79(16) . . ? 
N32 C27 C28 121.95(16) . . ? 
N32 C27 C26 114.87(15) . . ? 
C28 C27 C26 123.14(16) . . ? 
C29 C28 C27 120.78(17) . . ? 
C28 C29 C30 116.43(16) . . ? 
C28 C29 C37 122.08(17) . . ? 
C30 C29 C37 121.49(16) . . ? 
C31 C30 C29 120.28(17) . . ? 
N32 C31 C30 122.75(18) . . ? 
C31 N32 C27 117.78(16) . . ? 
C31 N32 Pt1 126.55(13) . . ? 
C27 N32 Pt1 115.67(12) . . ? 
C24 C33 C34 111.57(15) . . ? 
C24 C33 C36 110.24(15) . . ? 
C34 C33 C36 109.10(16) . . ? 
C24 C33 C35 107.83(16) . . ? 
C34 C33 C35 108.78(16) . . ? 
C36 C33 C35 109.28(16) . . ? 
C29 C37 C38 111.53(16) . . ? 
C29 C37 C40 109.66(17) . . ? 
C38 C37 C40 108.18(17) . . ? 
C29 C37 C39 108.54(16) . . ? 
C38 C37 C39 109.98(18) . . ? 
C40 C37 C39 108.91(17) . . ? 
 
_diffrn_measured_fraction_theta_max    0.999 
_diffrn_reflns_theta_full              35.00 
_diffrn_measured_fraction_theta_full   0.999 
_refine_diff_density_max    1.235 
_refine_diff_density_min   -1.389 
_refine_diff_density_rms    0.113 

#===END
 
data_2c
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety
'[C80 H100 N4 Pt2 S4]2+, 2 (P F6)-, 3 CH2Cl2'
_chemical_formula_sum
'C83 H106 Cl6 F12 N4 P2 Pt2 S4'
_chemical_formula_weight          2180.78 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'F'  'F'   0.0171   0.0103 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'S'  'S'   0.1246   0.1234 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Pt'  'Pt'  -1.7033   8.3905 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'Monoclinic' 
_symmetry_space_group_name_H-M    'P2(1)/n' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
 
_cell_length_a                    10.8207(3) 
_cell_length_b                    21.3485(6) 
_cell_length_c                    20.2643(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  97.130(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      4645.0(2) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        'opaque parallelepiped' 
_exptl_crystal_colour             'black' 
_exptl_crystal_size_max           0.25 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.559 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2184 
_exptl_absorpt_coefficient_mu     3.373 
_exptl_absorpt_correction_type    'Gaussian' 
_exptl_absorpt_correction_T_min   0.4810 
_exptl_absorpt_correction_T_max   0.7435 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'rotating anode, 50 kV, 80 mA' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Nonius Kappa-CCD' 
_diffrn_measurement_method
'642 images at 1.0 deg. stepwise rotation in omega nad phi, 15 sec./frame'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             72493 
_diffrn_reflns_av_R_equivalents   0.0481 
_diffrn_reflns_av_sigmaI/netI     0.0326 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -30 
_diffrn_reflns_limit_k_max        30 
_diffrn_reflns_limit_l_min        -29 
_diffrn_reflns_limit_l_max        29 
_diffrn_reflns_theta_min          2.96 
_diffrn_reflns_theta_max          31.00 
_reflns_number_total              14772 
_reflns_number_gt                 12699 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Nonius Collect Software' 
_computing_cell_refinement        'Nonius Collect Software' 
_computing_data_reduction         'Nonius Collect Software' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0185P)²+8.7532P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          14772 
_refine_ls_number_parameters      557 
_refine_ls_number_restraints      28 
_refine_ls_R_factor_all           0.0396 
_refine_ls_R_factor_gt            0.0298 
_refine_ls_wR_factor_ref          0.0641 
_refine_ls_wR_factor_gt           0.0602 
_refine_ls_goodness_of_fit_ref    1.035 
_refine_ls_restrained_S_all       1.035 
_refine_ls_shift/su_max           0.005 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Pt1 Pt 0.576677(8) 0.058655(4) 0.971904(4) 0.01463(3) Uani 1 1 d . . . 
S1 S 0.64249(6) -0.04045(3) 0.96457(3) 0.01666(11) Uani 1 1 d . . . 
S2 S 0.74236(6) 0.07471(3) 1.04708(3) 0.01789(11) Uani 1 1 d . . . 
C1 C 0.7763(2) -0.04696(11) 1.01989(11) 0.0173(4) Uani 1 1 d . . . 
C2 C 0.8200(2) 0.00459(11) 1.05742(11) 0.0164(4) Uani 1 1 d . . . 
C3 C 0.9350(2) 0.00580(11) 1.10609(12) 0.0180(4) Uani 1 1 d . . . 
C4 C 1.0417(2) -0.02840(12) 1.09681(12) 0.0204(5) Uani 1 1 d . . . 
H4 H 1.0439 -0.0515 1.0569 0.025 Uiso 1 1 calc R . . 
C5 C 1.1442(2) -0.02893(13) 1.14511(13) 0.0227(5) Uani 1 1 d . . . 
H5 H 1.2150 -0.0531 1.1379 0.027 Uiso 1 1 calc R . . 
C6 C 1.1462(2) 0.00530(12) 1.20443(13) 0.0217(5) Uani 1 1 d . . . 
C7 C 1.0424(2) 0.04252(12) 1.21111(13) 0.0218(5) Uani 1 1 d . . . 
H7 H 1.0431 0.0684 1.2493 0.026 Uiso 1 1 calc R . . 
C8 C 0.9382(2) 0.04280(11) 1.16364(12) 0.0196(5) Uani 1 1 d . . . 
H8 H 0.8686 0.0682 1.1701 0.023 Uiso 1 1 calc R . . 
C9 C 0.8403(2) -0.10862(11) 1.02250(12) 0.0170(4) Uani 1 1 d . . . 
C10 C 0.8873(2) -0.13208(12) 0.96609(12) 0.0206(5) Uani 1 1 d . . . 
H10 H 0.8655 -0.1125 0.9242 0.025 Uiso 1 1 calc R . . 
C11 C 0.9657(3) -0.18399(12) 0.97127(13) 0.0241(5) Uani 1 1 d . . . 
H11 H 0.9977 -0.1991 0.9327 0.029 Uiso 1 1 calc R . . 
C12 C 0.9986(3) -0.21458(12) 1.03253(14) 0.0238(5) Uani 1 1 d . . . 
C13 C 0.9432(2) -0.19336(12) 1.08725(13) 0.0230(5) Uani 1 1 d . . . 
H13 H 0.9579 -0.2153 1.1283 0.028 Uiso 1 1 calc R . . 
C14 C 0.8674(2) -0.14113(12) 1.08265(12) 0.0206(5) Uani 1 1 d . . . 
H14 H 0.8330 -0.1270 1.1209 0.025 Uiso 1 1 calc R . . 
C15 C 1.2585(3) 0.00342(15) 1.25899(14) 0.0291(6) Uani 1 1 d . . . 
C16 C 1.2131(3) -0.0002(2) 1.32810(15) 0.0467(9) Uani 1 1 d . . . 
H16A H 1.1581 -0.0365 1.3297 0.070 Uiso 1 1 calc R . . 
H16B H 1.1674 0.0381 1.3362 0.070 Uiso 1 1 calc R . . 
H16C H 1.2849 -0.0046 1.3623 0.070 Uiso 1 1 calc R . . 
C17 C 1.3365(4) 0.06243(18) 1.2527(2) 0.0538(10) Uani 1 1 d . . . 
H17A H 1.4119 0.0606 1.2849 0.081 Uiso 1 1 calc R . . 
H17B H 1.2877 0.0995 1.2617 0.081 Uiso 1 1 calc R . . 
H17C H 1.3598 0.0651 1.2076 0.081 Uiso 1 1 calc R . . 
C18 C 1.3400(3) -0.05453(16) 1.25244(17) 0.0375(7) Uani 1 1 d . . . 
H18A H 1.2891 -0.0924 1.2533 0.056 Uiso 1 1 calc R . . 
H18B H 1.4074 -0.0556 1.2895 0.056 Uiso 1 1 calc R . . 
H18C H 1.3757 -0.0526 1.2103 0.056 Uiso 1 1 calc R . . 
C19 C 1.0994(3) -0.26514(15) 1.04253(16) 0.0329(6) Uani 1 1 d . . . 
C20 C 1.1473(3) -0.28307(17) 0.97809(17) 0.0420(8) Uani 1 1 d . . . 
H20A H 1.2125 -0.3149 0.9870 0.063 Uiso 1 1 calc R . . 
H20B H 1.1818 -0.2460 0.9585 0.063 Uiso 1 1 calc R . . 
H20C H 1.0787 -0.2999 0.9470 0.063 Uiso 1 1 calc R . . 
C21 C 1.2111(3) -0.23739(19) 1.08965(18) 0.0441(8) Uani 1 1 d . . . 
H21A H 1.2786 -0.2682 1.0960 0.066 Uiso 1 1 calc R . . 
H21B H 1.1839 -0.2272 1.1327 0.066 Uiso 1 1 calc R . . 
H21C H 1.2410 -0.1993 1.0698 0.066 Uiso 1 1 calc R . . 
C22 C 1.0542(4) -0.32288(16) 1.0767(2) 0.0493(10) Uani 1 1 d . . . 
H22A H 0.9865 -0.3428 1.0474 0.074 Uiso 1 1 calc R . . 
H22B H 1.0238 -0.3105 1.1183 0.074 Uiso 1 1 calc R . . 
H22C H 1.1232 -0.3526 1.0862 0.074 Uiso 1 1 calc R . . 
N31 N 0.45385(19) 0.06051(9) 0.88538(9) 0.0153(4) Uani 1 1 d . . . 
C32 C 0.4162(2) 0.01111(11) 0.84714(11) 0.0178(4) Uani 1 1 d . . . 
H32 H 0.4424 -0.0296 0.8618 0.021 Uiso 1 1 calc R . . 
C33 C 0.3407(2) 0.01736(11) 0.78712(11) 0.0187(5) Uani 1 1 d . . . 
H33 H 0.3155 -0.0188 0.7615 0.022 Uiso 1 1 calc R . . 
C34 C 0.3017(2) 0.07653(11) 0.76422(11) 0.0170(4) Uani 1 1 d . . . 
C35 C 0.3441(2) 0.12785(11) 0.80378(11) 0.0163(4) Uani 1 1 d . . . 
H35 H 0.3223 0.1691 0.7890 0.020 Uiso 1 1 calc R . . 
C36 C 0.4176(2) 0.11918(10) 0.86424(11) 0.0151(4) Uani 1 1 d . . . 
C37 C 0.4539(2) 0.16976(11) 0.91214(11) 0.0153(4) Uani 1 1 d . . . 
C38 C 0.4205(2) 0.23211(11) 0.90264(11) 0.0172(4) Uani 1 1 d . . . 
H38 H 0.3749 0.2448 0.8617 0.021 Uiso 1 1 calc R . . 
C39 C 0.4533(2) 0.27664(11) 0.95268(12) 0.0181(4) Uani 1 1 d . . . 
C40 C 0.5156(2) 0.25463(11) 1.01252(12) 0.0196(5) Uani 1 1 d . . . 
H40 H 0.5350 0.2826 1.0488 0.023 Uiso 1 1 calc R . . 
C41 C 0.5492(2) 0.19224(11) 1.01927(11) 0.0187(5) Uani 1 1 d . . . 
H41 H 0.5929 0.1783 1.0602 0.022 Uiso 1 1 calc R . . 
N42 N 0.52201(19) 0.15074(9) 0.96979(9) 0.0158(4) Uani 1 1 d . . . 
C43 C 0.4200(3) 0.34533(11) 0.93988(13) 0.0229(5) Uani 1 1 d . . . 
C44 C 0.2777(3) 0.35150(13) 0.93114(15) 0.0295(6) Uani 1 1 d . . . 
H44A H 0.2458 0.3392 0.9724 0.044 Uiso 1 1 calc R . . 
H44B H 0.2419 0.3242 0.8948 0.044 Uiso 1 1 calc R . . 
H44C H 0.2545 0.3951 0.9206 0.044 Uiso 1 1 calc R . . 
C45 C 0.4719(3) 0.36636(13) 0.87591(15) 0.0303(6) Uani 1 1 d . . . 
H45A H 0.4551 0.4111 0.8685 0.045 Uiso 1 1 calc R . . 
H45B H 0.4315 0.3423 0.8380 0.045 Uiso 1 1 calc R . . 
H45C H 0.5619 0.3590 0.8806 0.045 Uiso 1 1 calc R . . 
C46 C 0.4759(3) 0.38736(13) 0.99742(16) 0.0372(7) Uani 1 1 d . . . 
H46A H 0.4524 0.4310 0.9876 0.056 Uiso 1 1 calc R . . 
H46B H 0.5668 0.3836 1.0029 0.056 Uiso 1 1 calc R . . 
H46C H 0.4441 0.3743 1.0385 0.056 Uiso 1 1 calc R . . 
C47 C 0.2132(3) 0.08700(12) 0.70059(12) 0.0224(5) Uani 1 1 d . . . 
C48 C 0.0913(3) 0.11477(14) 0.71991(14) 0.0281(6) Uani 1 1 d . . . 
H48A H 0.0542 0.0853 0.7489 0.042 Uiso 1 1 calc R . . 
H48B H 0.0330 0.1222 0.6797 0.042 Uiso 1 1 calc R . . 
H48C H 0.1092 0.1545 0.7435 0.042 Uiso 1 1 calc R . . 
C49 C 0.2733(3) 0.13294(13) 0.65544(13) 0.0286(6) Uani 1 1 d . . . 
H49A H 0.2881 0.1732 0.6783 0.043 Uiso 1 1 calc R . . 
H49B H 0.2174 0.1392 0.6141 0.043 Uiso 1 1 calc R . . 
H49C H 0.3527 0.1157 0.6452 0.043 Uiso 1 1 calc R . . 
C50 C 0.1831(3) 0.02559(13) 0.66329(14) 0.0339(7) Uani 1 1 d . . . 
H50A H 0.2602 0.0069 0.6515 0.051 Uiso 1 1 calc R . . 
H50B H 0.1263 0.0339 0.6227 0.051 Uiso 1 1 calc R . . 
H50C H 0.1435 -0.0034 0.6917 0.051 Uiso 1 1 calc R . . 
P60 P 0.6423(2) 0.18448(10) 1.21919(10) 0.0264(3) Uani 0.753(5) 1 d PD A 1 
F61 F 0.5648(4) 0.13463(19) 1.17130(19) 0.0411(7) Uani 0.753(5) 1 d PD A 1 
F62 F 0.5324(4) 0.1883(2) 1.26437(19) 0.0651(12) Uani 0.753(5) 1 d PD A 1 
F63 F 0.7053(5) 0.12844(13) 1.26357(19) 0.0710(16) Uani 0.753(5) 1 d PD A 1 
F64 F 0.7512(3) 0.18221(19) 1.17255(19) 0.0571(9) Uani 0.753(5) 1 d PD A 1 
F65 F 0.5809(3) 0.24041(13) 1.17394(14) 0.0371(8) Uani 0.753(5) 1 d PD A 1 
F66 F 0.7204(4) 0.23449(15) 1.26711(16) 0.0415(8) Uani 0.753(5) 1 d PD A 1 
P60X P 0.6302(7) 0.1829(3) 1.2270(3) 0.0264(3) Uani 0.247(5) 1 d PD A 2 
F61X F 0.5479(11) 0.1381(5) 1.1752(6) 0.0411(7) Uani 0.247(5) 1 d PD A 2 
F62X F 0.5074(10) 0.2125(6) 1.2495(6) 0.0651(12) Uani 0.247(5) 1 d PD A 2 
F63X F 0.6304(13) 0.1305(4) 1.2829(5) 0.0710(16) Uani 0.247(5) 1 d PD A 2 
F64X F 0.7540(8) 0.1549(5) 1.2031(6) 0.0571(9) Uani 0.247(5) 1 d PD A 2 
F65X F 0.6306(10) 0.2350(4) 1.1705(4) 0.0371(8) Uani 0.247(5) 1 d PD A 2 
F66X F 0.7129(12) 0.2280(5) 1.2788(5) 0.0415(8) Uani 0.247(5) 1 d PD A 2 
C71 C 0.7388(5) -0.2401(2) 0.8267(3) 0.0846(16) Uani 1 1 d D . . 
H71A H 0.6642 -0.2420 0.7932 0.101 Uiso 1 1 calc R . . 
H71B H 0.7297 -0.2035 0.8558 0.101 Uiso 1 1 calc R . . 
Cl72 Cl 0.74705(16) -0.30844(7) 0.87474(7) 0.0852(4) Uani 1 1 d D . . 
Cl73 Cl 0.87120(19) -0.22994(9) 0.78627(8) 0.1088(6) Uani 1 1 d D . . 
C81 C 0.4818(6) 0.0110(11) 0.5362(5) 0.167(14) Uani 0.50 1 d PD . . 
H81A H 0.5139 0.0509 0.5564 0.200 Uiso 0.50 1 calc PR . . 
H81B H 0.4908 -0.0215 0.5713 0.200 Uiso 0.50 1 calc PR . . 
Cl82 Cl 0.3238(3) 0.01964(13) 0.50555(12) 0.0781(8) Uani 0.50 1 d PD . . 
Cl83 Cl 0.5699(4) -0.0103(3) 0.4727(3) 0.133(2) Uani 0.50 1 d PD . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Pt1 N42 2.0519(19) . ? 
Pt1 N31 2.0649(19) . ? 
Pt1 S2 2.2304(6) . ? 
Pt1 S1 2.2432(6) . ? 
Pt1 S1 2.8619(6) 3_657 ? 
S1 C1 1.723(2) . ? 
S1 Pt1 2.8618(6) 3_657 ? 
S2 C2 1.717(2) . ? 
C1 C2 1.387(3) . ? 
C1 C9 1.485(3) . ? 
C2 C3 1.489(3) . ? 
C3 C4 1.398(3) . ? 
C3 C8 1.405(3) . ? 
C4 C5 1.385(4) . ? 
C5 C6 1.405(4) . ? 
C6 C7 1.396(4) . ? 
C6 C15 1.538(4) . ? 
C7 C8 1.388(3) . ? 
C9 C10 1.400(3) . ? 
C9 C14 1.402(3) . ? 
C10 C11 1.392(4) . ? 
C11 C12 1.409(4) . ? 
C12 C13 1.400(4) . ? 
C12 C19 1.530(4) . ? 
C13 C14 1.380(3) . ? 
C15 C17 1.530(5) . ? 
C15 C18 1.535(4) . ? 
C15 C16 1.542(4) . ? 
C19 C20 1.513(4) . ? 
C19 C22 1.523(5) . ? 
C19 C21 1.561(5) . ? 
N31 C32 1.342(3) . ? 
N31 C36 1.366(3) . ? 
C32 C33 1.385(3) . ? 
C33 C34 1.393(3) . ? 
C34 C35 1.401(3) . ? 
C34 C47 1.524(3) . ? 
C35 C36 1.387(3) . ? 
C36 C37 1.472(3) . ? 
C37 N42 1.363(3) . ? 
C37 C38 1.386(3) . ? 
C38 C39 1.403(3) . ? 
C39 C40 1.394(3) . ? 
C39 C43 1.525(3) . ? 
C40 C41 1.383(3) . ? 
C41 N42 1.343(3) . ? 
C43 C44 1.534(4) . ? 
C43 C46 1.535(4) . ? 
C43 C45 1.542(4) . ? 
C47 C50 1.528(4) . ? 
C47 C49 1.540(4) . ? 
C47 C48 1.540(4) . ? 
P60 F62 1.590(3) . ? 
P60 F63 1.598(3) . ? 
P60 F65 1.599(2) . ? 
P60 F64 1.601(3) . ? 
P60 F61 1.605(2) . ? 
P60 F66 1.611(2) . ? 
P60X F62X 1.588(5) . ? 
P60X F63X 1.593(4) . ? 
P60X F64X 1.596(5) . ? 
P60X F65X 1.596(4) . ? 
P60X F61X 1.605(4) . ? 
P60X F66X 1.612(4) . ? 
C71 Cl73 1.750(4) . ? 
C71 Cl72 1.750(4) . ? 
C81 Cl83 1.754(5) . ? 
C81 Cl82 1.755(5) . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
N42 Pt1 N31 79.07(8) . . ? 
N42 Pt1 S2 94.14(6) . . ? 
N31 Pt1 S2 162.77(6) . . ? 
N42 Pt1 S1 174.47(6) . . ? 
N31 Pt1 S1 97.93(6) . . ? 
S2 Pt1 S1 87.44(2) . . ? 
N42 Pt1 S1 83.49(6) . 3_657 ? 
N31 Pt1 S1 84.41(6) . 3_657 ? 
S2 Pt1 S1 110.75(2) . 3_657 ? 
S1 Pt1 S1 100.915(18) . 3_657 ? 
C1 S1 Pt1 106.32(8) . . ? 
C1 S1 Pt1 111.88(8) . 3_657 ? 
Pt1 S1 Pt1 79.085(18) . 3_657 ? 
C2 S2 Pt1 106.80(8) . . ? 
C2 C1 C9 123.9(2) . . ? 
C2 C1 S1 119.64(18) . . ? 
C9 C1 S1 116.42(18) . . ? 
C1 C2 C3 125.2(2) . . ? 
C1 C2 S2 119.77(18) . . ? 
C3 C2 S2 114.95(17) . . ? 
C4 C3 C8 118.0(2) . . ? 
C4 C3 C2 122.5(2) . . ? 
C8 C3 C2 119.5(2) . . ? 
C5 C4 C3 120.7(2) . . ? 
C4 C5 C6 121.8(2) . . ? 
C7 C6 C5 116.9(2) . . ? 
C7 C6 C15 121.2(2) . . ? 
C5 C6 C15 121.9(2) . . ? 
C8 C7 C6 122.0(2) . . ? 
C7 C8 C3 120.5(2) . . ? 
C10 C9 C14 118.4(2) . . ? 
C10 C9 C1 120.2(2) . . ? 
C14 C9 C1 121.1(2) . . ? 
C11 C10 C9 120.2(2) . . ? 
C10 C11 C12 121.4(2) . . ? 
C13 C12 C11 117.5(2) . . ? 
C13 C12 C19 119.5(2) . . ? 
C11 C12 C19 122.8(2) . . ? 
C14 C13 C12 121.2(2) . . ? 
C13 C14 C9 121.1(2) . . ? 
C17 C15 C18 109.1(3) . . ? 
C17 C15 C6 108.2(3) . . ? 
C18 C15 C6 111.7(2) . . ? 
C17 C15 C16 111.0(3) . . ? 
C18 C15 C16 106.8(3) . . ? 
C6 C15 C16 110.0(2) . . ? 
C20 C19 C22 110.5(3) . . ? 
C20 C19 C12 112.3(3) . . ? 
C22 C19 C12 111.6(3) . . ? 
C20 C19 C21 107.5(3) . . ? 
C22 C19 C21 107.3(3) . . ? 
C12 C19 C21 107.4(3) . . ? 
C32 N31 C36 119.02(19) . . ? 
C32 N31 Pt1 126.33(16) . . ? 
C36 N31 Pt1 114.44(15) . . ? 
N31 C32 C33 122.3(2) . . ? 
C32 C33 C34 120.1(2) . . ? 
C33 C34 C35 117.0(2) . . ? 
C33 C34 C47 123.2(2) . . ? 
C35 C34 C47 119.8(2) . . ? 
C36 C35 C34 120.8(2) . . ? 
N31 C36 C35 120.7(2) . . ? 
N31 C36 C37 115.02(19) . . ? 
C35 C36 C37 124.1(2) . . ? 
N42 C37 C38 120.6(2) . . ? 
N42 C37 C36 114.72(19) . . ? 
C38 C37 C36 124.7(2) . . ? 
C37 C38 C39 120.8(2) . . ? 
C40 C39 C38 116.9(2) . . ? 
C40 C39 C43 123.4(2) . . ? 
C38 C39 C43 119.7(2) . . ? 
C41 C40 C39 120.2(2) . . ? 
N42 C41 C40 122.1(2) . . ? 
C41 N42 C37 119.2(2) . . ? 
C41 N42 Pt1 125.50(16) . . ? 
C37 N42 Pt1 115.28(15) . . ? 
C39 C43 C44 108.3(2) . . ? 
C39 C43 C46 111.8(2) . . ? 
C44 C43 C46 109.4(2) . . ? 
C39 C43 C45 108.7(2) . . ? 
C44 C43 C45 110.0(2) . . ? 
C46 C43 C45 108.6(2) . . ? 
C34 C47 C50 111.4(2) . . ? 
C34 C47 C49 109.2(2) . . ? 
C50 C47 C49 109.4(2) . . ? 
C34 C47 C48 108.0(2) . . ? 
C50 C47 C48 108.6(2) . . ? 
C49 C47 C48 110.1(2) . . ? 
F62 P60 F63 90.7(2) . . ? 
F62 P60 F65 90.3(2) . . ? 
F63 P60 F65 179.0(2) . . ? 
F62 P60 F64 178.5(3) . . ? 
F63 P60 F64 90.9(2) . . ? 
F65 P60 F64 88.14(19) . . ? 
F62 P60 F61 90.57(17) . . ? 
F63 P60 F61 89.90(16) . . ? 
F65 P60 F61 89.99(16) . . ? 
F64 P60 F61 89.45(17) . . ? 
F62 P60 F66 89.63(17) . . ? 
F63 P60 F66 90.08(15) . . ? 
F65 P60 F66 90.01(15) . . ? 
F64 P60 F66 90.34(18) . . ? 
F61 P60 F66 179.8(2) . . ? 
F62X P60X F63X 90.1(5) . . ? 
F62X P60X F64X 178.4(5) . . ? 
F63X P60X F64X 91.4(5) . . ? 
F62X P60X F65X 90.4(4) . . ? 
F63X P60X F65X 179.4(5) . . ? 
F64X P60X F65X 88.1(4) . . ? 
F62X P60X F61X 90.5(4) . . ? 
F63X P60X F61X 89.9(4) . . ? 
F64X P60X F61X 89.9(4) . . ? 
F65X P60X F61X 89.8(4) . . ? 
F62X P60X F66X 89.5(4) . . ? 
F63X P60X F66X 90.2(4) . . ? 
F64X P60X F66X 90.1(4) . . ? 
F65X P60X F66X 90.1(4) . . ? 
F61X P60X F66X 179.9(6) . . ? 
Cl73 C71 Cl72 112.0(3) . . ? 
Cl83 C81 Cl82 111.2(5) . . ? 
 
_diffrn_measured_fraction_theta_max    0.998 
_diffrn_reflns_theta_full              31.00 
_diffrn_measured_fraction_theta_full   0.998 
_refine_diff_density_max    1.286 
_refine_diff_density_min   -1.024 
_refine_diff_density_rms    0.105 


#===END
 
data_3 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          '[C58 H56 P2 Pt S2], 3 (C H Cl3)' 
_chemical_formula_sum             'C61 H59 Cl9 P2 Pt S2' 
_chemical_formula_weight          1432.28 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'S'  'S'   0.1246   0.1234 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Pt'  'Pt'  -1.7033   8.3905 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'Triclinic' 
_symmetry_space_group_name_H-M    'P-1' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    11.7310(6) 
_cell_length_b                    13.7027(7) 
_cell_length_c                    20.5167(12) 
_cell_angle_alpha                 103.082(4) 
_cell_angle_beta                  105.661(4) 
_cell_angle_gamma                 96.134(4) 
_cell_volume                      3043.1(3) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        'transparent crystal fragment' 
_exptl_crystal_colour             'yellow' 
_exptl_crystal_size_max           0.09 
_exptl_crystal_size_mid           0.04 
_exptl_crystal_size_min           0.02 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.563 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1436 
_exptl_absorpt_coefficient_mu     2.860 
_exptl_absorpt_correction_type    'Gaussian' 
_exptl_absorpt_correction_T_min   0.836 
_exptl_absorpt_correction_T_max   0.956 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'rotating anode, 50 kV, 80 mA' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Nonius Kappa-CCD' 
_diffrn_measurement_method
'1002 images at 0.5 deg. stepwise rotation in omega and phi, 60 sec./frame'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             31494 
_diffrn_reflns_av_R_equivalents   0.0511 
_diffrn_reflns_av_sigmaI/netI     0.0527 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -26 
_diffrn_reflns_limit_l_max        26 
_diffrn_reflns_theta_min          3.17 
_diffrn_reflns_theta_max          27.50 
_reflns_number_total              13913 
_reflns_number_gt                 12554 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0450P)²+25.9414P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          13913 
_refine_ls_number_parameters      682 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0591 
_refine_ls_R_factor_gt            0.0512 
_refine_ls_wR_factor_ref          0.1321 
_refine_ls_wR_factor_gt           0.1269 
_refine_ls_goodness_of_fit_ref    1.102 
_refine_ls_restrained_S_all       1.102 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Pt1 Pt 0.495866(17) 1.032013(15) 0.300776(11) 0.01283(7) Uani 1 1 d . . . 
S1 S 0.40583(11) 0.88801(10) 0.21001(7) 0.0163(3) Uani 1 1 d . . . 
C1 C 0.5032(5) 0.7997(4) 0.2225(3) 0.0140(10) Uani 1 1 d . . . 
S2 S 0.65971(11) 0.95308(10) 0.32758(7) 0.0139(2) Uani 1 1 d . . . 
C2 C 0.6110(5) 0.8268(4) 0.2733(3) 0.0160(10) Uani 1 1 d . . . 
C3 C 0.6953(5) 0.7561(4) 0.2902(3) 0.0157(10) Uani 1 1 d . . . 
C4 C 0.7266(5) 0.6872(4) 0.2396(3) 0.0199(11) Uani 1 1 d . . . 
H4 H 0.6961 0.6863 0.1916 0.024 Uiso 1 1 calc R . . 
C5 C 0.8015(5) 0.6196(5) 0.2582(4) 0.0247(12) Uani 1 1 d . . . 
H5 H 0.8208 0.5734 0.2224 0.030 Uiso 1 1 calc R . . 
C6 C 0.8493(5) 0.6178(4) 0.3279(4) 0.0240(13) Uani 1 1 d . . . 
C7 C 0.8203(5) 0.6887(5) 0.3788(4) 0.0237(12) Uani 1 1 d . . . 
H7 H 0.8524 0.6904 0.4269 0.028 Uiso 1 1 calc R . . 
C8 C 0.7456(5) 0.7568(4) 0.3607(3) 0.0183(11) Uani 1 1 d . . . 
H8 H 0.7282 0.8045 0.3966 0.022 Uiso 1 1 calc R . . 
C9 C 0.4528(5) 0.6976(4) 0.1742(3) 0.0157(10) Uani 1 1 d . . . 
C10 C 0.4259(5) 0.6815(4) 0.1014(3) 0.0212(11) Uani 1 1 d . . . 
H10 H 0.4379 0.7376 0.0825 0.025 Uiso 1 1 calc R . . 
C11 C 0.3815(5) 0.5834(5) 0.0561(3) 0.0228(12) Uani 1 1 d . . . 
H11 H 0.3643 0.5742 0.0069 0.027 Uiso 1 1 calc R . . 
C12 C 0.3621(5) 0.4995(4) 0.0813(3) 0.0196(11) Uani 1 1 d . . . 
C13 C 0.3875(5) 0.5166(4) 0.1542(3) 0.0199(11) Uani 1 1 d . . . 
H13 H 0.3749 0.4605 0.1731 0.024 Uiso 1 1 calc R . . 
C14 C 0.4301(5) 0.6125(4) 0.1990(3) 0.0189(11) Uani 1 1 d . . . 
H14 H 0.4446 0.6214 0.2480 0.023 Uiso 1 1 calc R . . 
C15 C 0.9343(6) 0.5465(5) 0.3526(4) 0.0355(17) Uani 1 1 d . . . 
C16 C 0.9308(7) 0.4567(5) 0.2911(5) 0.0376(17) Uani 1 1 d . . . 
H16A H 0.9577 0.4827 0.2560 0.056 Uiso 1 1 calc R . . 
H16B H 0.8484 0.4186 0.2697 0.056 Uiso 1 1 calc R . . 
H16C H 0.9842 0.4118 0.3086 0.056 Uiso 1 1 calc R . . 
C17 C 0.8976(8) 0.5007(6) 0.4078(4) 0.044(2) Uani 1 1 d . . . 
H17A H 0.9532 0.4559 0.4228 0.066 Uiso 1 1 calc R . . 
H17B H 0.8156 0.4615 0.3872 0.066 Uiso 1 1 calc R . . 
H17C H 0.9007 0.5558 0.4485 0.066 Uiso 1 1 calc R . . 
C18 C 1.0600(7) 0.6090(6) 0.3874(7) 0.072(4) Uani 1 1 d . . . 
H18A H 1.0936 0.6250 0.3514 0.107 Uiso 1 1 calc R . . 
H18B H 1.1114 0.5699 0.4134 0.107 Uiso 1 1 calc R . . 
H18C H 1.0564 0.6723 0.4198 0.107 Uiso 1 1 calc R . . 
C19 C 0.3186(6) 0.3905(5) 0.0331(3) 0.0244(12) Uani 1 1 d . . . 
C20 C 0.4162(6) 0.3265(5) 0.0519(4) 0.0298(14) Uani 1 1 d . . . 
H20A H 0.4925 0.3601 0.0497 0.045 Uiso 1 1 calc R . . 
H20B H 0.3924 0.2588 0.0184 0.045 Uiso 1 1 calc R . . 
H20C H 0.4259 0.3195 0.0995 0.045 Uiso 1 1 calc R . . 
C21 C 0.2021(6) 0.3426(5) 0.0433(4) 0.0360(16) Uani 1 1 d . . . 
H21A H 0.2193 0.3343 0.0910 0.054 Uiso 1 1 calc R . . 
H21B H 0.1705 0.2760 0.0091 0.054 Uiso 1 1 calc R . . 
H21C H 0.1424 0.3872 0.0362 0.054 Uiso 1 1 calc R . . 
C22 C 0.2933(7) 0.3890(5) -0.0447(4) 0.0362(16) Uani 1 1 d . . . 
H22A H 0.2337 0.4321 -0.0568 0.054 Uiso 1 1 calc R . . 
H22B H 0.2621 0.3190 -0.0740 0.054 Uiso 1 1 calc R . . 
H22C H 0.3680 0.4150 -0.0527 0.054 Uiso 1 1 calc R . . 
P30 P 0.31119(12) 1.08113(11) 0.27269(8) 0.0159(3) Uani 1 1 d . . . 
C31 C 0.2014(5) 1.0088(4) 0.3005(3) 0.0179(11) Uani 1 1 d . . . 
C32 C 0.0847(5) 1.0315(5) 0.2902(3) 0.0226(12) Uani 1 1 d . . . 
H32 H 0.0637 1.0856 0.2702 0.027 Uiso 1 1 calc R . . 
C33 C 0.0001(5) 0.9747(5) 0.3095(3) 0.0244(12) Uani 1 1 d . . . 
H33 H -0.0786 0.9901 0.3025 0.029 Uiso 1 1 calc R . . 
C34 C 0.0304(5) 0.8953(5) 0.3389(3) 0.0259(13) Uani 1 1 d . . . 
H34 H -0.0281 0.8557 0.3512 0.031 Uiso 1 1 calc R . . 
C35 C 0.1459(5) 0.8743(5) 0.3503(3) 0.0238(12) Uani 1 1 d . . . 
H35 H 0.1674 0.8217 0.3719 0.029 Uiso 1 1 calc R . . 
C36 C 0.2312(5) 0.9299(4) 0.3303(3) 0.0208(11) Uani 1 1 d . . . 
H36 H 0.3096 0.9138 0.3371 0.025 Uiso 1 1 calc R . . 
C37 C 0.2913(5) 1.2110(4) 0.3080(4) 0.0241(13) Uani 1 1 d . . . 
C38 C 0.2888(5) 1.2401(5) 0.3776(4) 0.0296(15) Uani 1 1 d . . . 
H38 H 0.2956 1.1924 0.4050 0.036 Uiso 1 1 calc R . . 
C39 C 0.2762(6) 1.3394(5) 0.4065(5) 0.042(2) Uani 1 1 d . . . 
H39 H 0.2749 1.3590 0.4537 0.051 Uiso 1 1 calc R . . 
C40 C 0.2658(7) 1.4083(5) 0.3678(6) 0.052(3) Uani 1 1 d . . . 
H40 H 0.2580 1.4757 0.3884 0.063 Uiso 1 1 calc R . . 
C41 C 0.2666(7) 1.3810(6) 0.2984(6) 0.049(2) Uani 1 1 d . . . 
H41 H 0.2583 1.4295 0.2717 0.059 Uiso 1 1 calc R . . 
C42 C 0.2797(6) 1.2819(5) 0.2679(5) 0.0339(16) Uani 1 1 d . . . 
H42 H 0.2807 1.2631 0.2206 0.041 Uiso 1 1 calc R . . 
C43 C 0.2503(5) 1.0551(5) 0.1774(3) 0.0212(12) Uani 1 1 d . . . 
C44 C 0.3229(6) 1.0928(5) 0.1413(4) 0.0287(14) Uani 1 1 d . . . 
H44 H 0.3985 1.1354 0.1670 0.034 Uiso 1 1 calc R . . 
C45 C 0.2865(7) 1.0690(6) 0.0691(4) 0.0345(16) Uani 1 1 d . . . 
H45 H 0.3351 1.0980 0.0456 0.041 Uiso 1 1 calc R . . 
C46 C 0.1787(7) 1.0028(6) 0.0303(4) 0.0401(17) Uani 1 1 d . . . 
H46 H 0.1547 0.9847 -0.0196 0.048 Uiso 1 1 calc R . . 
C47 C 0.1068(6) 0.9637(6) 0.0654(4) 0.0372(16) Uani 1 1 d . . . 
H47 H 0.0327 0.9194 0.0391 0.045 Uiso 1 1 calc R . . 
C48 C 0.1407(6) 0.9878(5) 0.1380(4) 0.0277(13) Uani 1 1 d . . . 
H48 H 0.0909 0.9594 0.1612 0.033 Uiso 1 1 calc R . . 
P50 P 0.60175(12) 1.17603(10) 0.38538(7) 0.0134(3) Uani 1 1 d . . . 
C51 C 0.5857(5) 1.2924(4) 0.3569(3) 0.0170(11) Uani 1 1 d . . . 
C52 C 0.5732(5) 1.3830(5) 0.3993(4) 0.0236(12) Uani 1 1 d . . . 
H52 H 0.5668 1.3854 0.4448 0.028 Uiso 1 1 calc R . . 
C53 C 0.5699(6) 1.4707(5) 0.3749(4) 0.0291(14) Uani 1 1 d . . . 
H53 H 0.5599 1.5322 0.4035 0.035 Uiso 1 1 calc R . . 
C54 C 0.5815(6) 1.4673(5) 0.3090(4) 0.0311(15) Uani 1 1 d . . . 
H54 H 0.5828 1.5274 0.2933 0.037 Uiso 1 1 calc R . . 
C55 C 0.5912(5) 1.3775(5) 0.2662(4) 0.0271(13) Uani 1 1 d . . . 
H55 H 0.5967 1.3751 0.2206 0.032 Uiso 1 1 calc R . . 
C56 C 0.5929(5) 1.2902(5) 0.2900(3) 0.0196(11) Uani 1 1 d . . . 
H56 H 0.5990 1.2282 0.2602 0.024 Uiso 1 1 calc R . . 
C57 C 0.5708(5) 1.1942(4) 0.4693(3) 0.0161(10) Uani 1 1 d . . . 
C58 C 0.6376(5) 1.2737(4) 0.5277(3) 0.0184(11) Uani 1 1 d . . . 
H58 H 0.6977 1.3218 0.5233 0.022 Uiso 1 1 calc R . . 
C59 C 0.6166(5) 1.2827(5) 0.5921(3) 0.0231(12) Uani 1 1 d . . . 
H59 H 0.6611 1.3378 0.6312 0.028 Uiso 1 1 calc R . . 
C60 C 0.5304(5) 1.2112(5) 0.5994(3) 0.0229(12) Uani 1 1 d . . . 
H60 H 0.5164 1.2171 0.6435 0.027 Uiso 1 1 calc R . . 
C61 C 0.4650(5) 1.1313(5) 0.5418(3) 0.0228(12) Uani 1 1 d . . . 
H61 H 0.4066 1.0821 0.5467 0.027 Uiso 1 1 calc R . . 
C62 C 0.4848(5) 1.1228(4) 0.4765(3) 0.0195(11) Uani 1 1 d . . . 
H62 H 0.4394 1.0682 0.4372 0.023 Uiso 1 1 calc R . . 
C63 C 0.7649(5) 1.1800(4) 0.4128(3) 0.0168(10) Uani 1 1 d . . . 
C64 C 0.8400(5) 1.2261(4) 0.3811(3) 0.0200(11) Uani 1 1 d . . . 
H64 H 0.8075 1.2613 0.3474 0.024 Uiso 1 1 calc R . . 
C65 C 0.9617(5) 1.2205(5) 0.3988(3) 0.0245(12) Uani 1 1 d . . . 
H65 H 1.0124 1.2525 0.3777 0.029 Uiso 1 1 calc R . . 
C66 C 1.0094(5) 1.1680(5) 0.4476(3) 0.0249(13) Uani 1 1 d . . . 
H66 H 1.0923 1.1631 0.4589 0.030 Uiso 1 1 calc R . . 
C67 C 0.9359(5) 1.1226(5) 0.4801(3) 0.0232(12) Uani 1 1 d . . . 
H67 H 0.9687 1.0877 0.5139 0.028 Uiso 1 1 calc R . . 
C68 C 0.8142(5) 1.1289(4) 0.4624(3) 0.0202(11) Uani 1 1 d . . . 
H68 H 0.7641 1.0980 0.4843 0.024 Uiso 1 1 calc R . . 
C70 C -0.3243(7) 0.9763(6) 0.1550(4) 0.0321(15) Uani 1 1 d . . . 
H70 H -0.3607 0.9513 0.1883 0.038 Uiso 1 1 calc R . . 
Cl71 Cl -0.22394(19) 0.89664(16) 0.13404(11) 0.0472(5) Uani 1 1 d . . . 
Cl72 Cl -0.2444(2) 1.10059(15) 0.19670(13) 0.0520(5) Uani 1 1 d . . . 
Cl73 Cl -0.43987(19) 0.9709(2) 0.07878(12) 0.0553(6) Uani 1 1 d . . . 
C80 C 0.1208(10) 0.6992(10) 0.1704(6) 0.070(3) Uani 1 1 d . . . 
H80 H 0.1912 0.7563 0.1871 0.085 Uiso 1 1 calc R . . 
Cl81 Cl 0.1128(3) 0.6357(3) 0.08559(18) 0.0757(8) Uani 1 1 d . . . 
Cl82 Cl -0.0071(3) 0.7551(2) 0.16929(17) 0.0752(8) Uani 1 1 d . . . 
Cl83 Cl 0.1470(3) 0.6265(3) 0.22690(18) 0.0832(9) Uani 1 1 d . . . 
C90 C -0.1236(8) 1.2813(7) 0.0674(5) 0.050(2) Uani 1 1 d . . . 
H90 H -0.1218 1.2543 0.0182 0.060 Uiso 1 1 calc R . . 
Cl91 Cl -0.0780(2) 1.41509(18) 0.09246(14) 0.0586(6) Uani 1 1 d . . . 
Cl92 Cl -0.0237(2) 1.2264(2) 0.12277(15) 0.0605(6) Uani 1 1 d . . . 
Cl93 Cl -0.2710(2) 1.2495(3) 0.0698(2) 0.0931(12) Uani 1 1 d . . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Pt1 P50 2.2829(14) . ? 
Pt1 P30 2.3004(13) . ? 
Pt1 S1 2.3036(14) . ? 
Pt1 S2 2.3043(12) . ? 
S1 C1 1.764(5) . ? 
C1 C2 1.354(8) . ? 
C1 C9 1.472(7) . ? 
S2 C2 1.771(6) . ? 
C2 C3 1.486(7) . ? 
C3 C4 1.393(8) . ? 
C3 C8 1.404(8) . ? 
C4 C5 1.388(8) . ? 
C5 C6 1.394(9) . ? 
C6 C7 1.399(9) . ? 
C6 C15 1.537(8) . ? 
C7 C8 1.391(8) . ? 
C9 C10 1.400(8) . ? 
C9 C14 1.403(8) . ? 
C10 C11 1.402(8) . ? 
C11 C12 1.386(8) . ? 
C12 C13 1.402(8) . ? 
C12 C19 1.538(8) . ? 
C13 C14 1.373(8) . ? 
C15 C18 1.518(10) . ? 
C15 C16 1.537(10) . ? 
C15 C17 1.546(12) . ? 
C19 C20 1.536(9) . ? 
C19 C22 1.536(9) . ? 
C19 C21 1.538(9) . ? 
P30 C43 1.826(6) . ? 
P30 C37 1.828(6) . ? 
P30 C31 1.829(6) . ? 
C31 C36 1.389(8) . ? 
C31 C32 1.408(8) . ? 
C32 C33 1.389(8) . ? 
C33 C34 1.392(9) . ? 
C34 C35 1.385(9) . ? 
C35 C36 1.397(8) . ? 
C37 C42 1.403(9) . ? 
C37 C38 1.403(10) . ? 
C38 C39 1.396(9) . ? 
C39 C40 1.360(13) . ? 
C40 C41 1.390(14) . ? 
C41 C42 1.404(10) . ? 
C43 C44 1.401(9) . ? 
C43 C48 1.416(9) . ? 
C44 C45 1.375(10) . ? 
C45 C46 1.393(11) . ? 
C46 C47 1.388(11) . ? 
C47 C48 1.383(10) . ? 
P50 C57 1.822(6) . ? 
P50 C51 1.829(5) . ? 
P50 C63 1.835(5) . ? 
C51 C56 1.391(8) . ? 
C51 C52 1.392(8) . ? 
C52 C53 1.402(8) . ? 
C53 C54 1.386(10) . ? 
C54 C55 1.376(10) . ? 
C55 C56 1.391(8) . ? 
C57 C62 1.391(7) . ? 
C57 C58 1.398(8) . ? 
C58 C59 1.389(8) . ? 
C59 C60 1.393(9) . ? 
C60 C61 1.389(9) . ? 
C61 C62 1.401(8) . ? 
C63 C68 1.398(8) . ? 
C63 C64 1.406(8) . ? 
C64 C65 1.390(8) . ? 
C65 C66 1.394(9) . ? 
C66 C67 1.399(9) . ? 
C67 C68 1.391(8) . ? 
C70 Cl73 1.752(7) . ? 
C70 Cl72 1.754(8) . ? 
C70 Cl71 1.761(7) . ? 
C80 Cl83 1.682(13) . ? 
C80 Cl81 1.733(11) . ? 
C80 Cl82 1.753(11) . ? 
C90 Cl93 1.754(9) . ? 
C90 Cl92 1.756(9) . ? 
C90 Cl91 1.769(9) . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
P50 Pt1 P30 98.70(5) . . ? 
P50 Pt1 S1 173.73(5) . . ? 
P30 Pt1 S1 85.40(5) . . ? 
P50 Pt1 S2 89.56(5) . . ? 
P30 Pt1 S2 168.92(5) . . ? 
S1 Pt1 S2 87.02(5) . . ? 
C1 S1 Pt1 105.11(18) . . ? 
C2 C1 C9 125.9(5) . . ? 
C2 C1 S1 121.1(4) . . ? 
C9 C1 S1 112.9(4) . . ? 
C2 S2 Pt1 104.99(18) . . ? 
C1 C2 C3 124.8(5) . . ? 
C1 C2 S2 120.8(4) . . ? 
C3 C2 S2 114.5(4) . . ? 
C4 C3 C8 117.4(5) . . ? 
C4 C3 C2 123.6(5) . . ? 
C8 C3 C2 119.0(5) . . ? 
C5 C4 C3 121.1(6) . . ? 
C4 C5 C6 121.9(6) . . ? 
C5 C6 C7 117.0(5) . . ? 
C5 C6 C15 124.9(6) . . ? 
C7 C6 C15 118.1(6) . . ? 
C8 C7 C6 121.5(6) . . ? 
C7 C8 C3 121.1(5) . . ? 
C10 C9 C14 117.2(5) . . ? 
C10 C9 C1 121.3(5) . . ? 
C14 C9 C1 121.5(5) . . ? 
C9 C10 C11 120.7(5) . . ? 
C12 C11 C10 121.6(6) . . ? 
C11 C12 C13 117.3(5) . . ? 
C11 C12 C19 122.6(5) . . ? 
C13 C12 C19 120.0(5) . . ? 
C14 C13 C12 121.5(5) . . ? 
C13 C14 C9 121.7(5) . . ? 
C18 C15 C16 111.7(7) . . ? 
C18 C15 C6 108.1(5) . . ? 
C16 C15 C6 111.2(6) . . ? 
C18 C15 C17 107.6(8) . . ? 
C16 C15 C17 107.0(6) . . ? 
C6 C15 C17 111.1(6) . . ? 
C20 C19 C22 108.6(6) . . ? 
C20 C19 C12 109.1(5) . . ? 
C22 C19 C12 111.6(5) . . ? 
C20 C19 C21 109.3(5) . . ? 
C22 C19 C21 108.4(6) . . ? 
C12 C19 C21 109.8(5) . . ? 
C43 P30 C37 105.5(3) . . ? 
C43 P30 C31 106.1(3) . . ? 
C37 P30 C31 100.5(3) . . ? 
C43 P30 Pt1 109.47(19) . . ? 
C37 P30 Pt1 121.9(2) . . ? 
C31 P30 Pt1 111.98(19) . . ? 
C36 C31 C32 119.4(5) . . ? 
C36 C31 P30 120.6(4) . . ? 
C32 C31 P30 119.9(4) . . ? 
C33 C32 C31 120.0(6) . . ? 
C32 C33 C34 120.3(5) . . ? 
C35 C34 C33 119.7(5) . . ? 
C34 C35 C36 120.5(6) . . ? 
C31 C36 C35 120.0(5) . . ? 
C42 C37 C38 119.5(6) . . ? 
C42 C37 P30 122.1(6) . . ? 
C38 C37 P30 118.4(5) . . ? 
C39 C38 C37 119.7(7) . . ? 
C40 C39 C38 120.7(8) . . ? 
C39 C40 C41 120.6(7) . . ? 
C40 C41 C42 120.0(8) . . ? 
C37 C42 C41 119.4(8) . . ? 
C44 C43 C48 118.6(6) . . ? 
C44 C43 P30 118.1(5) . . ? 
C48 C43 P30 122.8(5) . . ? 
C45 C44 C43 121.0(7) . . ? 
C44 C45 C46 120.4(7) . . ? 
C47 C46 C45 119.1(7) . . ? 
C48 C47 C46 121.5(7) . . ? 
C47 C48 C43 119.3(6) . . ? 
C57 P50 C51 108.0(3) . . ? 
C57 P50 C63 101.2(3) . . ? 
C51 P50 C63 103.7(2) . . ? 
C57 P50 Pt1 115.62(18) . . ? 
C51 P50 Pt1 113.2(2) . . ? 
C63 P50 Pt1 113.84(18) . . ? 
C56 C51 C52 119.0(5) . . ? 
C56 C51 P50 117.0(4) . . ? 
C52 C51 P50 123.9(5) . . ? 
C51 C52 C53 120.1(6) . . ? 
C54 C53 C52 119.8(6) . . ? 
C55 C54 C53 120.4(6) . . ? 
C54 C55 C56 119.8(6) . . ? 
C51 C56 C55 120.9(6) . . ? 
C62 C57 C58 119.4(5) . . ? 
C62 C57 P50 118.8(4) . . ? 
C58 C57 P50 121.6(4) . . ? 
C59 C58 C57 120.5(5) . . ? 
C58 C59 C60 120.2(6) . . ? 
C61 C60 C59 119.6(6) . . ? 
C60 C61 C62 120.4(5) . . ? 
C57 C62 C61 120.0(5) . . ? 
C68 C63 C64 119.2(5) . . ? 
C68 C63 P50 119.1(4) . . ? 
C64 C63 P50 121.5(4) . . ? 
C65 C64 C63 120.2(5) . . ? 
C64 C65 C66 120.0(6) . . ? 
C65 C66 C67 120.3(5) . . ? 
C68 C67 C66 119.5(6) . . ? 
C67 C68 C63 120.8(6) . . ? 
Cl73 C70 Cl72 112.1(4) . . ? 
Cl73 C70 Cl71 109.8(4) . . ? 
Cl72 C70 Cl71 109.2(4) . . ? 
Cl83 C80 Cl81 113.3(7) . . ? 
Cl83 C80 Cl82 113.4(7) . . ? 
Cl81 C80 Cl82 109.7(6) . . ? 
Cl93 C90 Cl92 110.8(5) . . ? 
Cl93 C90 Cl91 110.2(5) . . ? 
Cl92 C90 Cl91 110.1(5) . . ? 
 
_diffrn_measured_fraction_theta_max    0.995 
_diffrn_reflns_theta_full              27.50 
_diffrn_measured_fraction_theta_full   0.995 
_refine_diff_density_max    3.792 
_refine_diff_density_min   -2.402 
_refine_diff_density_rms    0.181 


#===END
 
data_4 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          '[C44 H52 Pt S4], (C7 H8)' 
_chemical_formula_sum             'C51 H60 Pt S4' 
_chemical_formula_weight          996.32 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'S'  'S'   0.1246   0.1234 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Pt'  'Pt'  -1.7033   8.3905 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'Orthorhombic' 
_symmetry_space_group_name_H-M    'Pna2(1)' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, z+1/2' 
 'x+1/2, -y+1/2, z' 
 '-x+1/2, y+1/2, z+1/2' 
 
_cell_length_a                    11.9920(8) 
_cell_length_b                    35.632(2) 
_cell_length_c                    11.1812(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      4777.7(5) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        'transparent parallelepiped' 
_exptl_crystal_colour             'redish brown' 
_exptl_crystal_size_max           0.06 
_exptl_crystal_size_mid           0.02 
_exptl_crystal_size_min           0.01 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.385 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2032 
_exptl_absorpt_coefficient_mu     3.144 
_exptl_absorpt_correction_type    'Multi-Scan' 
_exptl_absorpt_correction_T_min   0.8338 
_exptl_absorpt_correction_T_max   0.9692 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'rotating anode, 50 kV, 80 mA' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Nonius Kappa-CCD' 
_diffrn_measurement_method
'965 images at 0.5 deg. stepwise rotation in omega and phi, 65 sec./frame'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             41461 
_diffrn_reflns_av_R_equivalents   0.1179 
_diffrn_reflns_av_sigmaI/netI     0.0957 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -43 
_diffrn_reflns_limit_k_max        43 
_diffrn_reflns_limit_l_min        -13 
_diffrn_reflns_limit_l_max        10 
_diffrn_reflns_theta_min          7.00 
_diffrn_reflns_theta_max          25.95 
_reflns_number_total              8615 
_reflns_number_gt                 6663 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Nonius Collect Software' 
_computing_cell_refinement        'Nonius Collect Software' 
_computing_data_reduction         'Nonius Collect Software' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0719P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.071(10) 
_refine_ls_number_reflns          8615 
_refine_ls_number_parameters      479 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0786 
_refine_ls_R_factor_gt            0.0525 
_refine_ls_wR_factor_ref          0.1320 
_refine_ls_wR_factor_gt           0.1198 
_refine_ls_goodness_of_fit_ref    1.011 
_refine_ls_restrained_S_all       1.011 
_refine_ls_shift/su_max           0.004 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Pt1 Pt 0.64260(2) 0.062638(8) 0.27738(6) 0.01744(11) Uani 1 1 d . . . 
S1 S 0.48213(18) 0.07402(6) 0.1808(2) 0.0193(5) Uani 1 1 d . . . 
S2 S 0.58032(18) 0.00426(6) 0.31076(19) 0.0202(6) Uani 1 1 d . . . 
C1 C 0.4055(7) 0.0330(3) 0.1891(8) 0.017(2) Uani 1 1 d . . . 
C2 C 0.4491(7) 0.0021(2) 0.2471(7) 0.015(2) Uani 1 1 d . . . 
C3 C 0.3961(6) -0.0354(2) 0.2584(9) 0.014(2) Uani 1 1 d . . . 
C4 C 0.3484(7) -0.0527(3) 0.1591(10) 0.019(2) Uani 1 1 d . . . 
H4 H 0.3402 -0.0392 0.0864 0.022 Uiso 1 1 calc R . . 
C5 C 0.3123(8) -0.0903(3) 0.1664(10) 0.025(2) Uani 1 1 d . . . 
H5 H 0.2792 -0.1018 0.0984 0.030 Uiso 1 1 calc R . . 
C6 C 0.3244(6) -0.1111(2) 0.2718(14) 0.0240(19) Uani 1 1 d . . . 
C7 C 0.3695(8) -0.0922(3) 0.3709(9) 0.021(2) Uani 1 1 d . . . 
H7 H 0.3763 -0.1052 0.4447 0.025 Uiso 1 1 calc R . . 
C8 C 0.4043(8) -0.0552(3) 0.3644(9) 0.020(2) Uani 1 1 d . . . 
H8 H 0.4341 -0.0434 0.4334 0.024 Uiso 1 1 calc R . . 
C9 C 0.2939(7) 0.0354(2) 0.1333(8) 0.017(2) Uani 1 1 d . . . 
C10 C 0.1991(7) 0.0237(3) 0.1928(9) 0.024(2) Uani 1 1 d . . . 
H10 H 0.2062 0.0124 0.2693 0.028 Uiso 1 1 calc R . . 
C11 C 0.0943(8) 0.0281(3) 0.1439(9) 0.023(2) Uani 1 1 d . . . 
H11 H 0.0310 0.0202 0.1883 0.028 Uiso 1 1 calc R . . 
C12 C 0.0792(7) 0.0439(2) 0.0318(9) 0.020(2) Uani 1 1 d . . . 
C13 C 0.1737(8) 0.0558(3) -0.0293(9) 0.021(2) Uani 1 1 d . . . 
H13 H 0.1659 0.0666 -0.1065 0.025 Uiso 1 1 calc R . . 
C14 C 0.2800(8) 0.0522(3) 0.0208(8) 0.022(2) Uani 1 1 d . . . 
H14 H 0.3432 0.0612 -0.0216 0.026 Uiso 1 1 calc R . . 
C15 C 0.2902(6) -0.1524(2) 0.2748(14) 0.0237(18) Uani 1 1 d . . . 
C16 C 0.3434(13) -0.1739(4) 0.1682(15) 0.047(4) Uani 1 1 d . . . 
H16A H 0.3469 -0.1574 0.0983 0.071 Uiso 1 1 calc R . . 
H16B H 0.2980 -0.1960 0.1492 0.071 Uiso 1 1 calc R . . 
H16C H 0.4189 -0.1819 0.1899 0.071 Uiso 1 1 calc R . . 
C17 C 0.3220(13) -0.1713(4) 0.3917(13) 0.043(4) Uani 1 1 d . . . 
H17A H 0.3987 -0.1645 0.4127 0.065 Uiso 1 1 calc R . . 
H17B H 0.3165 -0.1986 0.3826 0.065 Uiso 1 1 calc R . . 
H17C H 0.2713 -0.1630 0.4551 0.065 Uiso 1 1 calc R . . 
C18 C 0.1619(8) -0.1555(3) 0.2546(15) 0.043(4) Uani 1 1 d . . . 
H18A H 0.1227 -0.1431 0.3206 0.065 Uiso 1 1 calc R . . 
H18B H 0.1403 -0.1820 0.2517 0.065 Uiso 1 1 calc R . . 
H18C H 0.1421 -0.1433 0.1790 0.065 Uiso 1 1 calc R . . 
C19 C -0.0384(7) 0.0499(3) -0.0200(8) 0.020(2) Uani 1 1 d . . . 
C20 C -0.1151(8) 0.0170(3) 0.0106(12) 0.038(3) Uani 1 1 d . . . 
H20A H -0.1876 0.0207 -0.0282 0.057 Uiso 1 1 calc R . . 
H20B H -0.1254 0.0158 0.0974 0.057 Uiso 1 1 calc R . . 
H20C H -0.0816 -0.0064 -0.0178 0.057 Uiso 1 1 calc R . . 
C21 C -0.0381(8) 0.0569(3) -0.1554(9) 0.027(2) Uani 1 1 d . . . 
H21A H 0.0038 0.0370 -0.1955 0.041 Uiso 1 1 calc R . . 
H21B H -0.0030 0.0812 -0.1720 0.041 Uiso 1 1 calc R . . 
H21C H -0.1150 0.0572 -0.1851 0.041 Uiso 1 1 calc R . . 
C22 C -0.0866(8) 0.0850(3) 0.0429(10) 0.033(3) Uani 1 1 d . . . 
H22A H -0.1634 0.0891 0.0160 0.050 Uiso 1 1 calc R . . 
H22B H -0.0410 0.1069 0.0229 0.050 Uiso 1 1 calc R . . 
H22C H -0.0858 0.0811 0.1297 0.050 Uiso 1 1 calc R . . 
S31 S 0.80584(19) 0.05237(7) 0.3728(2) 0.0201(5) Uani 1 1 d . . . 
S32 S 0.69865(19) 0.12183(6) 0.2451(2) 0.0232(7) Uani 1 1 d . . . 
C31 C 0.8757(7) 0.0941(3) 0.3668(9) 0.021(2) Uani 1 1 d . . . 
C32 C 0.8251(7) 0.1249(3) 0.3102(8) 0.021(2) Uani 1 1 d . . . 
C33 C 0.8802(7) 0.1630(3) 0.3010(9) 0.021(3) Uani 1 1 d . . . 
C34 C 0.9200(9) 0.1806(3) 0.4026(10) 0.027(3) Uani 1 1 d . . . 
H34 H 0.9137 0.1686 0.4781 0.033 Uiso 1 1 calc R . . 
C35 C 0.9700(9) 0.2164(4) 0.3945(10) 0.030(3) Uani 1 1 d . . . 
H35 H 0.9968 0.2282 0.4650 0.036 Uiso 1 1 calc R . . 
C36 C 0.9806(7) 0.2346(2) 0.2850(13) 0.028(2) Uani 1 1 d . . . 
C37 C 0.9409(9) 0.2158(3) 0.1831(10) 0.028(3) Uani 1 1 d . . . 
H37 H 0.9493 0.2273 0.1071 0.034 Uiso 1 1 calc R . . 
C38 C 0.8899(9) 0.1807(3) 0.1893(11) 0.028(3) Uani 1 1 d . . . 
H38 H 0.8620 0.1690 0.1191 0.034 Uiso 1 1 calc R . . 
C39 C 0.9904(7) 0.0953(3) 0.4172(8) 0.021(2) Uani 1 1 d . . . 
C40 C 1.0118(8) 0.0830(3) 0.5341(9) 0.027(2) Uani 1 1 d . . . 
H40 H 0.9525 0.0740 0.5825 0.033 Uiso 1 1 calc R . . 
C41 C 1.1192(8) 0.0841(3) 0.5792(8) 0.021(2) Uani 1 1 d . . . 
H41 H 1.1310 0.0771 0.6603 0.025 Uiso 1 1 calc R . . 
C42 C 1.2111(8) 0.0949(3) 0.5103(8) 0.021(2) Uani 1 1 d . . . 
C43 C 1.1889(8) 0.1071(3) 0.3921(10) 0.032(3) Uani 1 1 d . . . 
H43 H 1.2484 0.1154 0.3426 0.038 Uiso 1 1 calc R . . 
C44 C 1.0769(8) 0.1070(3) 0.3468(9) 0.033(3) Uani 1 1 d . . . 
H44 H 1.0627 0.1150 0.2672 0.039 Uiso 1 1 calc R . . 
C45 C 1.0326(8) 0.2732(3) 0.2717(14) 0.036(2) Uani 1 1 d . . . 
C46 C 1.1227(14) 0.2719(4) 0.1738(17) 0.072(5) Uani 1 1 d . . . 
H46A H 1.1496 0.2974 0.1577 0.108 Uiso 1 1 calc R . . 
H46B H 1.0910 0.2612 0.1005 0.108 Uiso 1 1 calc R . . 
H46C H 1.1850 0.2562 0.2008 0.108 Uiso 1 1 calc R . . 
C47 C 1.0776(17) 0.2875(4) 0.3905(13) 0.076(6) Uani 1 1 d . . . 
H47A H 1.0187 0.2863 0.4512 0.114 Uiso 1 1 calc R . . 
H47B H 1.1025 0.3135 0.3814 0.114 Uiso 1 1 calc R . . 
H47C H 1.1407 0.2719 0.4156 0.114 Uiso 1 1 calc R . . 
C48 C 0.9435(13) 0.3008(3) 0.2337(15) 0.075(6) Uani 1 1 d . . . 
H48A H 0.8978 0.3076 0.3031 0.112 Uiso 1 1 calc R . . 
H48B H 0.8961 0.2893 0.1725 0.112 Uiso 1 1 calc R . . 
H48C H 0.9788 0.3234 0.2010 0.112 Uiso 1 1 calc R . . 
C49 C 1.3296(8) 0.0923(3) 0.5572(9) 0.023(2) Uani 1 1 d . . . 
C50 C 1.4045(9) 0.1214(3) 0.4980(10) 0.035(3) Uani 1 1 d . . . 
H50A H 1.4797 0.1196 0.5316 0.052 Uiso 1 1 calc R . . 
H50B H 1.3744 0.1465 0.5126 0.052 Uiso 1 1 calc R . . 
H50C H 1.4074 0.1167 0.4117 0.052 Uiso 1 1 calc R . . 
C51 C 1.3723(8) 0.0527(3) 0.5182(12) 0.034(3) Uani 1 1 d . . . 
H51A H 1.4507 0.0499 0.5414 0.050 Uiso 1 1 calc R . . 
H51B H 1.3655 0.0502 0.4313 0.050 Uiso 1 1 calc R . . 
H51C H 1.3276 0.0333 0.5576 0.050 Uiso 1 1 calc R . . 
C52 C 1.3370(8) 0.0963(3) 0.6902(10) 0.032(3) Uani 1 1 d . . . 
H52A H 1.3003 0.0748 0.7284 0.048 Uiso 1 1 calc R . . 
H52B H 1.3001 0.1195 0.7150 0.048 Uiso 1 1 calc R . . 
H52C H 1.4156 0.0970 0.7144 0.048 Uiso 1 1 calc R . . 
C61 C 0.2015(15) -0.2781(5) 0.1315(13) 0.071(7) Uiso 0.70(3) 1 d PG A 1 
C62 C 0.3004(16) -0.2984(6) 0.1301(15) 0.115(11) Uiso 0.70(3) 1 d PG A 1 
C63 C 0.3435(15) -0.3128(6) 0.2359(19) 0.093(13) Uiso 0.70(3) 1 d PG A 1 
C64 C 0.2876(18) -0.3069(6) 0.3432(15) 0.095(10) Uiso 0.70(3) 1 d PG A 1 
C65 C 0.1887(17) -0.2866(6) 0.3446(13) 0.094(9) Uiso 0.70(3) 1 d PG A 1 
C66 C 0.1457(13) -0.2722(5) 0.2388(17) 0.083(9) Uiso 0.70(3) 1 d PG A 1 
C61X C 0.264(3) -0.2915(12) 0.190(3) 0.073(18) Uiso 0.30(3) 1 d PG A 2 
C62X C 0.357(3) -0.3140(15) 0.211(4) 0.09(3) Uiso 0.30(3) 1 d PG A 2 
C63X C 0.377(3) -0.3277(14) 0.325(4) 0.13(3) Uiso 0.30(3) 1 d PG A 2 
C64X C 0.304(4) -0.3189(14) 0.418(3) 0.09(2) Uiso 0.30(3) 1 d PG A 2 
C65X C 0.212(4) -0.2965(13) 0.397(4) 0.17(4) Uiso 0.30(3) 1 d PG A 2 
C66X C 0.191(2) -0.2828(8) 0.282(4) 0.038(11) Uiso 0.30(3) 1 d PG A 2 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Pt1 S2 2.242(2) . ? 
Pt1 S32 2.243(2) . ? 
Pt1 S1 2.243(2) . ? 
Pt1 S31 2.259(2) . ? 
S1 C1 1.728(9) . ? 
S2 C2 1.729(8) . ? 
C1 C2 1.381(12) . ? 
C1 C9 1.479(12) . ? 
C2 C3 1.485(12) . ? 
C3 C8 1.384(14) . ? 
C3 C4 1.393(14) . ? 
C4 C5 1.411(14) . ? 
C5 C6 1.398(17) . ? 
C6 C7 1.405(16) . ? 
C6 C15 1.530(11) . ? 
C7 C8 1.383(14) . ? 
C9 C10 1.382(12) . ? 
C9 C14 1.403(13) . ? 
C10 C11 1.378(13) . ? 
C11 C12 1.386(13) . ? 
C12 C13 1.390(13) . ? 
C12 C19 1.540(12) . ? 
C13 C14 1.399(13) . ? 
C15 C17 1.518(19) . ? 
C15 C16 1.554(18) . ? 
C15 C18 1.559(12) . ? 
C19 C20 1.527(13) . ? 
C19 C21 1.534(14) . ? 
C19 C22 1.547(14) . ? 
S31 C31 1.709(10) . ? 
S32 C32 1.685(9) . ? 
C31 C32 1.404(13) . ? 
C31 C39 1.487(12) . ? 
C32 C33 1.514(13) . ? 
C33 C34 1.383(14) . ? 
C33 C38 1.405(16) . ? 
C34 C35 1.412(16) . ? 
C35 C36 1.392(17) . ? 
C36 C37 1.407(16) . ? 
C36 C45 1.516(12) . ? 
C37 C38 1.391(15) . ? 
C39 C44 1.367(13) . ? 
C39 C40 1.402(13) . ? 
C40 C41 1.383(13) . ? 
C41 C42 1.399(13) . ? 
C42 C43 1.416(14) . ? 
C42 C49 1.518(13) . ? 
C43 C44 1.436(14) . ? 
C45 C48 1.513(17) . ? 
C45 C47 1.52(2) . ? 
C45 C46 1.540(19) . ? 
C49 C52 1.497(15) . ? 
C49 C50 1.521(14) . ? 
C49 C51 1.562(15) . ? 
C61 C62 1.3900 . ? 
C61 C66 1.3900 . ? 
C62 C63 1.3900 . ? 
C63 C64 1.3900 . ? 
C64 C65 1.3900 . ? 
C65 C66 1.3900 . ? 
C61X C62X 1.3900 . ? 
C61X C66X 1.3900 . ? 
C62X C63X 1.3900 . ? 
C63X C64X 1.3900 . ? 
C64X C65X 1.3900 . ? 
C65X C66X 1.3900 . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
S2 Pt1 S32 177.93(8) . . ? 
S2 Pt1 S1 87.82(8) . . ? 
S32 Pt1 S1 90.55(8) . . ? 
S2 Pt1 S31 93.43(8) . . ? 
S32 Pt1 S31 88.20(8) . . ? 
S1 Pt1 S31 178.71(9) . . ? 
C1 S1 Pt1 106.1(3) . . ? 
C2 S2 Pt1 106.0(3) . . ? 
C2 C1 C9 125.9(8) . . ? 
C2 C1 S1 119.9(7) . . ? 
C9 C1 S1 114.2(6) . . ? 
C1 C2 C3 126.6(8) . . ? 
C1 C2 S2 120.2(7) . . ? 
C3 C2 S2 113.2(6) . . ? 
C8 C3 C4 119.0(8) . . ? 
C8 C3 C2 120.1(8) . . ? 
C4 C3 C2 120.5(9) . . ? 
C3 C4 C5 120.1(10) . . ? 
C6 C5 C4 121.3(9) . . ? 
C5 C6 C7 116.8(8) . . ? 
C5 C6 C15 120.0(11) . . ? 
C7 C6 C15 123.2(12) . . ? 
C8 C7 C6 122.1(9) . . ? 
C7 C8 C3 120.7(9) . . ? 
C10 C9 C14 117.5(8) . . ? 
C10 C9 C1 121.6(8) . . ? 
C14 C9 C1 120.7(8) . . ? 
C11 C10 C9 121.7(9) . . ? 
C10 C11 C12 121.6(9) . . ? 
C11 C12 C13 117.5(9) . . ? 
C11 C12 C19 121.1(8) . . ? 
C13 C12 C19 121.3(9) . . ? 
C12 C13 C14 121.2(9) . . ? 
C13 C14 C9 120.4(9) . . ? 
C17 C15 C6 112.2(11) . . ? 
C17 C15 C16 109.8(8) . . ? 
C6 C15 C16 110.3(10) . . ? 
C17 C15 C18 110.0(11) . . ? 
C6 C15 C18 109.2(7) . . ? 
C16 C15 C18 105.1(11) . . ? 
C20 C19 C21 110.4(8) . . ? 
C20 C19 C12 111.1(8) . . ? 
C21 C19 C12 113.1(8) . . ? 
C20 C19 C22 107.0(9) . . ? 
C21 C19 C22 108.5(8) . . ? 
C12 C19 C22 106.5(7) . . ? 
C31 S31 Pt1 105.4(3) . . ? 
C32 S32 Pt1 105.1(3) . . ? 
C32 C31 C39 123.3(8) . . ? 
C32 C31 S31 119.1(7) . . ? 
C39 C31 S31 117.6(7) . . ? 
C31 C32 C33 122.9(8) . . ? 
C31 C32 S32 122.2(7) . . ? 
C33 C32 S32 114.9(7) . . ? 
C34 C33 C38 119.9(8) . . ? 
C34 C33 C32 120.1(9) . . ? 
C38 C33 C32 120.0(9) . . ? 
C33 C34 C35 120.3(10) . . ? 
C36 C35 C34 121.1(10) . . ? 
C35 C36 C37 117.3(8) . . ? 
C35 C36 C45 123.1(12) . . ? 
C37 C36 C45 119.6(12) . . ? 
C38 C37 C36 122.5(10) . . ? 
C37 C38 C33 118.9(10) . . ? 
C44 C39 C40 119.5(8) . . ? 
C44 C39 C31 119.4(8) . . ? 
C40 C39 C31 120.9(8) . . ? 
C41 C40 C39 120.1(9) . . ? 
C40 C41 C42 122.7(8) . . ? 
C41 C42 C43 116.8(8) . . ? 
C41 C42 C49 122.0(8) . . ? 
C43 C42 C49 121.1(8) . . ? 
C42 C43 C44 120.3(9) . . ? 
C39 C44 C43 120.5(9) . . ? 
C48 C45 C36 109.0(8) . . ? 
C48 C45 C47 106.2(12) . . ? 
C36 C45 C47 111.3(11) . . ? 
C48 C45 C46 108.4(13) . . ? 
C36 C45 C46 109.3(11) . . ? 
C47 C45 C46 112.4(11) . . ? 
C52 C49 C42 113.2(8) . . ? 
C52 C49 C50 109.5(9) . . ? 
C42 C49 C50 111.2(8) . . ? 
C52 C49 C51 110.0(8) . . ? 
C42 C49 C51 105.4(8) . . ? 
C50 C49 C51 107.4(8) . . ? 
C62 C61 C66 120.0 . . ? 
C63 C62 C61 120.0 . . ? 
C64 C63 C62 120.0 . . ? 
C63 C64 C65 120.0 . . ? 
C64 C65 C66 120.0 . . ? 
C65 C66 C61 120.0 . . ? 
C62X C61X C66X 120.0 . . ? 
C61X C62X C63X 120.0 . . ? 
C64X C63X C62X 120.0 . . ? 
C63X C64X C65X 120.0 . . ? 
C66X C65X C64X 120.0 . . ? 
C65X C66X C61X 120.0 . . ? 
 
_diffrn_measured_fraction_theta_max    0.972 
_diffrn_reflns_theta_full              25.95 
_diffrn_measured_fraction_theta_full   0.972 
_refine_diff_density_max    3.094 
_refine_diff_density_min   -1.826 
_refine_diff_density_rms    0.173 


#===END


